High-accuracy theoretical study on the thermochemistry of several formaldehyde derivatives

Balázs Nagy, József Csontos, Mihály Kállay, Gyula Tasi

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Abstract

In the case of several formaldehyde derivatives, with importance in atmospheric and combustion chemistry, the currently available thermochemical values suffer from considerably large uncertainties. In this study a high-accuracy theoretical model chemistry has been used to provide accurate thermochemical data including heats of formation at 0 and 298 K and standard molar entropies at 298 K for CF2O, FCO, HFCO, HClCO, FClCO, HOCO, and NH2CO. For most of the thermochemical quantities studied here, this investigation delivers the best available estimate.

Original languageEnglish
Pages (from-to)13213-13221
Number of pages9
JournalJournal of Physical Chemistry A
Volume114
Issue number50
DOIs
Publication statusPublished - Dec 23 2010

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ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

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